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ID: ALA1710084
Max Phase: Preclinical
Molecular Formula: C17H14N4O2S
Molecular Weight: 338.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C/NCc1ccccn1
Standard InChI: InChI=1S/C17H14N4O2S/c22-15-14(11-18-10-12-6-4-5-9-19-12)16(23)21(17(24)20-15)13-7-2-1-3-8-13/h1-9,11,18H,10H2,(H,20,22,24)/b14-11+
Standard InChI Key: PNVSPGMAEAKWJL-SDNWHVSQSA-N
Associated Targets(Human)
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
Chromobox protein homolog 1 92434 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 338.39 | Molecular Weight (Monoisotopic): 338.0837 | AlogP: 1.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.19 | CX Basic pKa: 4.15 | CX LogP: 1.75 | CX LogD: 1.33 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.88 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):